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Trifluoromethylthiobenzene

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Name

Trifluoromethylthiobenzene

EINECS 207-270-0
CAS No. 456-56-4 Density 1.3 g/cm3
PSA 25.30000 LogP 3.29850
Solubility N/A Melting Point N/A
Formula C7H5F3S Boiling Point 106.2 °C at 760 mmHg
Molecular Weight 178.178 Flash Point 18 °C
Transport Information UN 1993 3/PG 3 Appearance Colorless and Clear liquid
Safety 16-36-36/37/39-23 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 456-56-4 (Trifluoromethylthiobenzene) Hazard Symbols ToxicT
Synonyms

Sulfide,phenyl trifluoromethyl (6CI,7CI,8CI);Phenyl trifluoromethyl sulfide;Trifluoromethyl phenyl thioether;[(Trifluoromethyl)thio]benzene;

Article Data 94

Trifluoromethylthiobenzene Specification

The Trifluoromethylthiobenzene, with the cas registry number 456-56-4, has the IUPAC name of trifluoromethylsulfanylbenzene. This is a kind of colorless clear liquid, and its product categories are various, including Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds.
 
The physical properties of this chemical are as follows: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 303.71; (6)ACD/BCF (pH 7.4): 303.71; (7)ACD/KOC (pH 5.5): 2082.33; (8)ACD/KOC (pH 7.4): 2082.33; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 25.3; (11)Index of Refraction: 1.493; (12)Molar Refractivity: 39.75 cm3; (13)Molar Volume: 136.6 cm3; (14)Polarizability: 15.76 ×10-24 cm3; (15)Surface Tension: 29.9 dyne/cm; (16)Density: 1.3 g/cm3; (17)Flash Point: 18 °C; (18)Enthalpy of Vaporization: 33.08 kJ/mol; (19)Boiling Point: 106.2 °C at 760 mmHg; (20)Vapour Pressure: 33.3 mmHg at 25°C; (21)Exact Mass: 178.006405; (22)MonoIsotopic Mass: 178.006405; (23)Topological Polar Surface Area: 25.3; (24)Heavy Atom Count: 11; (25)Formal Charge: 0; (26)Complexity: 115.

Production method of this chemical: benzenethiol could react with trifluoro-iodo-methane to produce trifluoromethylthiobenzene, with the following condition: solvent: liquid ammonia; other condition: Irradiation.

Use of this chemical: trifluoromethylthiobenzene could react to produce phenyl-trifluoromethyl sulfone, with the following condition: reagent: CrO3; solvent: H2SO4.

When you are dealing with this kind of chemical, you should be much more careful and then take some measures to protect yourself. Being a kind of toxic chemical, it may at low levels cause damage to health. And then this is also irritating to eyes, respiratory system and skin. Besides, it is flammable. Therefore, you could take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and then keep away from sources of ignition - No smoking. And then remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)SC(F)(F)F
(2)InChI: InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
(3)InChIKey: YQQKTCBMKQQOSM-UHFFFAOYSA-N 

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